(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one

C33H58O6 — CID 10030475

IUPAC(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one
SMILESC=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O)[C@H](C)C(=O)/C=C/[C@H](OC)[C@H](O)C(C)C)O2
InChIInChI=1S/C33H58O6/c1-10-22(4)11-15-29-23(5)17-19-33(38-29)20-18-25(7)32(39-33)24(6)12-13-27(34)26(8)28(35)14-16-30(37-9)31(36)21(2)3/h10,14,16,21-27,29-32,34,36H,1,11-13,15,17-20H2,2-9H3/b16-14+/t22-,23-,24-,25+,26+,27+,29+,30+,31-,32+,33-/m1/s1
InChIKeyNJWRBJHANWMRBA-SOZGYJJYSA-N
MW550.82 g/mol
LogP6.49
Rot. Bonds15

About (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one

(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one (PubChem CID 10030475) has the molecular formula C33H58O6 and a molecular weight of 550.82 g/mol. Its IUPAC name is (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one.

Molecular Properties

Compound Name(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one
PubChem CID10030475
Molecular FormulaC33H58O6
Molecular Weight550.82 g/mol
Exact Mass550.42
IUPAC Name(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one
SMILESC=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O)[C@H](C)C(=O)/C=C/[C@H](OC)[C@H](O)C(C)C)O2
InChIInChI=1S/C33H58O6/c1-10-22(4)11-15-29-23(5)17-19-33(38-29)20-18-25(7)32(39-33)24(6)12-13-27(34)26(8)28(35)14-16-30(37-9)31(36)21(2)3/h10,14,16,21-27,29-32,34,36H,1,11-13,15,17-20H2,2-9H3/b16-14+/t22-,23-,24-,25+,26+,27+,29+,30+,31-,32+,33-/m1/s1
InChIKeyNJWRBJHANWMRBA-SOZGYJJYSA-N
XLogP6.49
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Oligomycin
CID 78358496
Oligomycin A
CID 52947716
Einecs 209-437-3
CID 5281899
(-)-Oligomycin C
CID 76958644
Rutamycin
CID 76958643
(1R,4S,5'R,6'R,10S,11R,12R,14R,15R,16S,18R,19S,20R,25S,26R,27S,29S)-4-ethyl-11,15,19-trihydroxy-6'-[(2S)-2-hydroxypropyl]-5',10,12,14,16,18,20,26,29-nonamethylspiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione
CID 93857
Aculeatol E
CID 24853674
(1R,4Z,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-tetrahydropyran]-3,9,13-trione
CID 132990892
(1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15S,16S,18E,20E,22S,25R,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
CID 52947560
(5'R,10S,11R,12S,14S,15R,16R,18R,19S,20R,26R,29S)-4-ethyl-11,12,15,19-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',10,12,14,16,18,20,26,29-nonamethylspiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione
CID 25162984
(1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22S,25R,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
CID 16760598
[(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate
CID 122178936

Frequently Asked Questions

What is the IUPAC name of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one?
The IUPAC name of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one (CID 10030475) is (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one.
What is the SMILES notation for (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one?
The canonical SMILES for (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one is C=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O)[C@H](C)C(=O)/C=C/[C@H](OC)[C@H](O)C(C)C)O2.
What is the InChIKey of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one?
The InChIKey is NJWRBJHANWMRBA-SOZGYJJYSA-N. The full InChI is InChI=1S/C33H58O6/c1-10-22(4)11-15-29-23(5)17-19-33(38-29)20-18-25(7)32(39-33)24(6)12-13-27(34)26(8)28(35)14-16-30(37-9)31(36)21(2)3/h10,14,16,21-27,29-32,34,36H,1,11-13,15,17-20H2,2-9H3/b16-14+/t22-,23-,24-,25+,26+,27+,29+,30+,31-,32+,33-/m1/s1.
What are the key properties of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one?
(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one has a molecular weight of 550.82 g/mol, XLogP of 6.49, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one is sourced from PubChem (CID 10030475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).